MMsINC Database Search


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MMsINC code: MMs01277923

Type: Neutral
Formula: C₂₀H₂₂N₃O₃+

SMILES:

O=C1N(CC(=O)NCC([NH+](C)C)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O3/c1-22(2)17(14-8-4-3-5-9-14)12-21-18(24)13-23-19(25)15-10-6-7-11-16(15)20(23)26/h3-11,17H,12-13H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7607 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -3.7487	SlogP: 0.3801	Reactive groups: 0

Topological Properties
Globularity: 0.0798029	Sterimol/B1: 1.969	Sterimol/B2: 3.68046	Sterimol/B3: 5.5103
Sterimol/B4: 5.60928	Sterimol/L: 18.0913

Surface and Volume Properties
Accessible surface: 592.727	Positive charged surface: 384.985	Negative charged surface: 207.742	Volume: 346
Hydrophobic surface: 449.673	Hydrophilic surface: 143.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01277924
ENAMINE-ZINC02654642